GENERAL INFO
| Title: | picarbutrazox_E_CONF222_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401381 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H23N7O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.324776 |
| O1 | C11 | 1.459264 |
| O2 | C20 | 1.417058 |
| O2 | N7 | 1.348352 |
| O3 | C15 | 1.210051 |
| N4 | C15 | 1.364886 |
| N4 | H40 | 1.011405 |
| N4 | C16 | 1.387408 |
| N5 | C16 | 1.327534 |
| N5 | C17 | 1.325031 |
| N6 | C22 | 1.341675 |
| N6 | N9 | 1.323094 |
| N6 | C30 | 1.447268 |
| N7 | C18 | 1.274236 |
| N8 | C22 | 1.314022 |
| N8 | N10 | 1.325292 |
| N9 | N10 | 1.274614 |
| C11 | C12 | 1.522274 |
| C11 | C14 | 1.521955 |
| C11 | C13 | 1.522160 |
| C12 | H33 | 1.091402 |
| C12 | H32 | 1.087894 |
| C12 | H31 | 1.090665 |
| C13 | H34 | 1.091438 |
| C13 | H35 | 1.090715 |
| C13 | H36 | 1.087950 |
| C14 | H37 | 1.091334 |
| C14 | H38 | 1.091340 |
| C14 | H39 | 1.089846 |
| C16 | C21 | 1.395500 |
| C17 | C23 | 1.387029 |
| C17 | C20 | 1.504572 |
| C18 | C22 | 1.459767 |
| C18 | C19 | 1.480227 |
| C19 | C25 | 1.392566 |
| C19 | C26 | 1.392418 |
| C20 | H42 | 1.093362 |
| C20 | H41 | 1.092196 |
| C21 | H43 | 1.076740 |
| C21 | C24 | 1.383025 |
| C23 | H44 | 1.081123 |
| C23 | C24 | 1.385907 |
| C24 | H45 | 1.082383 |
| C25 | C27 | 1.386538 |
| C25 | H46 | 1.082497 |
| C26 | C28 | 1.386532 |
| C26 | H47 | 1.082260 |
| C27 | H48 | 1.082204 |
| C27 | C29 | 1.388252 |
| C28 | C29 | 1.387807 |
| C28 | H49 | 1.082110 |
| C29 | H50 | 1.082398 |
| C30 | H51 | 1.086357 |
| C30 | H52 | 1.086525 |
| C30 | H53 | 1.085573 |
Solvation input
| CPCM Dielectric | -0.03975471Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1385.00129626 | Eh |
| Nuclear Repulsion | 2759.66079573 | Eh |
| Electronic Energy | -4144.66209199 | Eh |
| One Electron Energy | -7368.49483365 | Eh |
| Two Electron Energy | 3223.83274166 | Eh |
| Potential Energy | -2764.23551452 | Eh |
| Kinetic Energy | 1379.23421826 | Eh |
| Virial Ratio | 2.00418136 | |
| Dispersion correction | -0.025298626 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.66937 | 31.11024 | -1.55912 |
| y | 19.81250 | -16.74963 | 3.06286 |
| z | -12.70561 | 12.61424 | -0.09136 |
| μ [Debye] | 8.73889 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00129626 | Eh |
| Final Single Point Energy | -1385.02659488 | |
| CPCM Dielectric | -0.03975471 | Eh |
| Nuclear Repulsion | 2759.66079573 | Eh |
| Dispersion correction | -0.025298626 | Eh |
Report data
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